Ligand |
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| Ligand Name: SB1494 | ||
| Canonical SMILES: CN1CCN(Cc2ccc(cc2)C(=O)NCc2cccc(CO[C@@H]3CCC[C@@H]3NC(=O)C(=C\C(C)(C)C)\C#N)c2)CC1 | ||
| Standard InChI: InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/b29-20+/t30-,31+/m0/s1 | ||
| HET Code: A9F | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C34H45N5O3 | Mol. Weight: 571.35223 | logP: 4.41398 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 97.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | A | 69.11 | 15.15 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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